WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C3H6
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-117.895205121 Hartree
Dipole Moment	0.0000 Debye
Server	batch (203317)
CPU time	1.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.300006
2	C	-0.300006
3	C	-0.300006
4	H	0.150003
5	H	0.150003
6	H	0.150003
7	H	0.150003
8	H	0.150003
9	H	0.150003

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-10.18190 Hartree
2	E'	2	-10.18153 Hartree
3	E'	2	-10.18153 Hartree
4	A1'	2	-0.84160 Hartree
5	E'	2	-0.59181 Hartree
6	E'	2	-0.59181 Hartree
7	A2"	2	-0.48707 Hartree
8	A1'	2	-0.46069 Hartree
9	E"	2	-0.35905 Hartree
10	E"	2	-0.35905 Hartree
11	E'	2	-0.28765 Hartree
12	E'	2	-0.28765 Hartree
13	A1'	0	0.10560 Hartree
14	A2"	0	0.10987 Hartree
15	A2'	0	0.15609 Hartree
16	E'	0	0.15614 Hartree
17	E'	0	0.15614 Hartree
18	E"	0	0.23207 Hartree
19	E"	0	0.23207 Hartree
20	E'	0	0.26240 Hartree
21	E'	0	0.26240 Hartree
22	A1'	0	0.47861 Hartree
23	A2"	0	0.54699 Hartree
24	E'	0	0.56436 Hartree
25	E'	0	0.56436 Hartree
26	E'	0	0.63461 Hartree
27	E'	0	0.63461 Hartree
28	A1'	0	0.69757 Hartree
29	A2'	0	0.70300 Hartree
30	E"	0	0.79264 Hartree
31	E"	0	0.79264 Hartree
32	A2"	0	0.86579 Hartree
33	E"	0	0.92579 Hartree
34	E"	0	0.92579 Hartree
35	E'	0	0.94402 Hartree
36	E'	0	0.94402 Hartree
37	A1'	0	0.96298 Hartree
38	E'	0	1.27730 Hartree
39	E'	0	1.27730 Hartree
40	A1'	0	1.56049 Hartree
41	E"	0	1.81697 Hartree
42	E"	0	1.81697 Hartree
43	E'	0	1.88021 Hartree
44	E'	0	1.88021 Hartree
45	A2"	0	1.89190 Hartree
46	A1"	0	2.01285 Hartree
47	A1'	0	2.10629 Hartree
48	E'	0	2.28607 Hartree
49	E'	0	2.28607 Hartree
50	E'	0	2.49298 Hartree
51	E'	0	2.49298 Hartree
52	E"	0	2.50887 Hartree
53	E"	0	2.50887 Hartree
54	A2'	0	2.78126 Hartree
55	A1'	0	4.09578 Hartree
56	E'	0	4.39141 Hartree
57	E'	0	4.39141 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46635
2	C	-0.46635
3	C	-0.46635
4	H	0.23318
5	H	0.23318
6	H	0.23318
7	H	0.23318
8	H	0.23318
9	H	0.23318

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999333570	-10.053021286 Hartree
2	C1 Val(2S)	1.032850183	-0.226517253 Hartree
3	C1 Ryd(3S)	0.001086843	1.136261519 Hartree
4	C1 Ryd(4S)	0.000009307	4.250460710 Hartree
5	C1 Val(2p)	1.130986001	-0.080554849 Hartree
6	C1 Ryd(3p)	0.000231471	0.581780773 Hartree
7	C1 Val(2p)	1.042247409	-0.053594196 Hartree
8	C1 Ryd(3p)	0.003197030	0.538455958 Hartree
9	C1 Val(2p)	1.249865983	-0.058164627 Hartree
10	C1 Ryd(3p)	0.002681626	0.792124936 Hartree
11	C1 Ryd(3d)	0.000946976	2.247885252 Hartree
12	C1 Ryd(3d)	0.000144967	1.852962863 Hartree
13	C1 Ryd(3d)	0.000882991	2.226000037 Hartree
14	C1 Ryd(3d)	0.001009277	2.055246288 Hartree
15	C1 Ryd(3d)	0.000881310	2.199882706 Hartree
16	C2 Cor(1S)	1.999333570	-10.053021286 Hartree
17	C2 Val(2S)	1.032850183	-0.226517253 Hartree
18	C2 Ryd(3S)	0.001086843	1.136261519 Hartree
19	C2 Ryd(4S)	0.000009307	4.250460710 Hartree
20	C2 Val(2p)	1.064432057	-0.060334359 Hartree
21	C2 Ryd(3p)	0.002455640	0.549287161 Hartree
22	C2 Val(2p)	1.108801353	-0.073814686 Hartree
23	C2 Ryd(3p)	0.000972861	0.570949569 Hartree
24	C2 Val(2p)	1.249865983	-0.058164627 Hartree
25	C2 Ryd(3p)	0.002681626	0.792124936 Hartree
26	C2 Ryd(3d)	0.000993702	2.103406029 Hartree
27	C2 Ryd(3d)	0.000698485	2.132740743 Hartree
28	C2 Ryd(3d)	0.000329473	1.946222156 Hartree
29	C2 Ryd(3d)	0.000962551	2.199725511 Hartree
30	C2 Ryd(3d)	0.000881310	2.199882706 Hartree
31	C3 Cor(1S)	1.999333570	-10.053021286 Hartree
32	C3 Val(2S)	1.032850183	-0.226517253 Hartree
33	C3 Ryd(3S)	0.001086843	1.136261519 Hartree
34	C3 Ryd(4S)	0.000009307	4.250460710 Hartree
35	C3 Val(2p)	1.064432057	-0.060334359 Hartree
36	C3 Ryd(3p)	0.002455640	0.549287161 Hartree
37	C3 Val(2p)	1.108801353	-0.073814686 Hartree
38	C3 Ryd(3p)	0.000972861	0.570949569 Hartree
39	C3 Val(2p)	1.249865983	-0.058164627 Hartree
40	C3 Ryd(3p)	0.002681626	0.792124936 Hartree
41	C3 Ryd(3d)	0.000993702	2.103406029 Hartree
42	C3 Ryd(3d)	0.000698485	2.132740743 Hartree
43	C3 Ryd(3d)	0.000329473	1.946222156 Hartree
44	C3 Ryd(3d)	0.000962551	2.199725511 Hartree
45	C3 Ryd(3d)	0.000881310	2.199882706 Hartree
46	H4 Val(1S)	0.766119219	0.107495075 Hartree
47	H4 Ryd(2S)	0.000703309	0.620473840 Hartree
48	H5 Val(1S)	0.766119219	0.107495075 Hartree
49	H5 Ryd(2S)	0.000703309	0.620473840 Hartree
50	H6 Val(1S)	0.766119219	0.107495075 Hartree
51	H6 Ryd(2S)	0.000703309	0.620473840 Hartree
52	H7 Val(1S)	0.766119219	0.107495075 Hartree
53	H7 Ryd(2S)	0.000703309	0.620473840 Hartree
54	H8 Val(1S)	0.766119219	0.107495075 Hartree
55	H8 Ryd(2S)	0.000703309	0.620473840 Hartree
56	H9 Val(1S)	0.766119219	0.107495075 Hartree
57	H9 Ryd(2S)	0.000703309	0.620473840 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
2	BD(1)C2(C1) 2s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
3	BD(1)C1(C3) 1s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
4	BD(1)C3(C1) 3s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
5	BD(1)C1(H8) 1s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
6	BD(1)H8(C1) 8s(100.00%)	0.766117667	0.108324910 Hartree
7	BD(1)C1(H9) 1s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.766117667	0.108324910 Hartree
9	BD(1)C2(C3) 2s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
10	BD(1)C3(C2) 3s(21.73%)p3.60(78.21%)d0.00(0.06%)	0.994971043	-0.079974578 Hartree
11	BD(1)C2(H6) 2s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
12	BD(1)H6(C2) 6s(100.00%)	0.766117667	0.108324910 Hartree
13	BD(1)C2(H7) 2s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
14	BD(1)H7(C2) 7s(100.00%)	0.766117667	0.108324910 Hartree
15	BD(1)C3(H4) 3s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.766117667	0.108324910 Hartree
17	BD(1)C3(H5) 3s(28.24%)p2.54(71.71%)d0.00(0.05%)	1.235138763	-0.121931510 Hartree
18	BD(1)H5(C3) 5s(100.00%)	0.766117667	0.108324910 Hartree
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999336187	-10.053008040 Hartree
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999336187	-10.053008040 Hartree
21	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999336187	-10.053008040 Hartree
22	RY*(1)C1 s(17.67%)p3.70(65.34%)d0.96(17.00%)	0.003537006	0.859710466 Hartree
23	RY*(2)C1 s(0.00%)p1.00(84.05%)d0.19(15.95%)	0.002459147	1.100167139 Hartree
24	RY*(3)C1 s(45.87%)p0.69(31.71%)d0.49(22.42%)	0.000377479	1.058714507 Hartree
25	RY*(4)C1 s(0.00%)p1.00(86.83%)d0.15(13.17%)	0.000232471	0.781316318 Hartree
26	RY*(5)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000144967	1.852962863 Hartree
27	RY*(6)C1 s(37.44%)p0.02(0.60%)d1.66(61.96%)	0.000040265	1.839226635 Hartree
28	RY*(7)C1 s(99.01%)p0.01(0.65%)d0.00(0.35%)	0.000000039	4.194868101 Hartree
29	RY*(8)C1 s(0.00%)p1.00(16.00%)d5.25(84.00%)	0.000000000	1.914598529 Hartree
30	RY*(9)C1 s(0.00%)p1.00(13.25%)d6.55(86.75%)	0.000007513	2.044104685 Hartree
31	RY*(10)C1 s(0.08%)p22.15(1.75%)d99.99(98.17%)	0.000000258	2.220359804 Hartree
32	RY*(1)C2 s(17.67%)p3.70(65.34%)d0.96(17.00%)	0.003537006	0.859710466 Hartree
33	RY*(2)C2 s(0.00%)p1.00(84.05%)d0.19(15.95%)	0.002459147	1.100167139 Hartree
34	RY*(3)C2 s(45.87%)p0.69(31.71%)d0.49(22.42%)	0.000377479	1.058714507 Hartree
35	RY*(4)C2 s(0.00%)p1.00(86.83%)d0.15(13.17%)	0.000232471	0.781316318 Hartree
36	RY*(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000144967	1.852962863 Hartree
37	RY*(6)C2 s(37.44%)p0.02(0.60%)d1.66(61.96%)	0.000040265	1.839226635 Hartree
38	RY*(7)C2 s(0.00%)p1.00(16.00%)d5.25(84.00%)	0.000000000	1.914598529 Hartree
39	RY*(8)C2 s(99.00%)p0.01(0.65%)d0.00(0.35%)	0.000000040	4.194598841 Hartree
40	RY*(9)C2 s(0.01%)p99.99(13.24%)d99.99(86.74%)	0.000007508	2.044495224 Hartree
41	RY*(10)C2 s(0.08%)p23.03(1.75%)d99.99(98.17%)	0.000000262	2.220238525 Hartree
42	RY*(1)C3 s(17.67%)p3.70(65.34%)d0.96(17.00%)	0.003537006	0.859710466 Hartree
43	RY*(2)C3 s(0.00%)p1.00(84.05%)d0.19(15.95%)	0.002459147	1.100167139 Hartree
44	RY*(3)C3 s(45.87%)p0.69(31.71%)d0.49(22.42%)	0.000377479	1.058714507 Hartree
45	RY*(4)C3 s(0.00%)p1.00(86.83%)d0.15(13.17%)	0.000232471	0.781316318 Hartree
46	RY*(5)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000144967	1.852962863 Hartree
47	RY*(6)C3 s(37.44%)p0.02(0.60%)d1.66(61.96%)	0.000040265	1.839226635 Hartree
48	RY*(7)C3 s(0.00%)p1.00(16.00%)d5.25(84.00%)	0.000000000	1.914598529 Hartree
49	RY*(8)C3 s(99.00%)p0.01(0.65%)d0.00(0.35%)	0.000000040	4.194598841 Hartree
50	RY*(9)C3 s(0.01%)p99.99(13.24%)d99.99(86.74%)	0.000007508	2.044495224 Hartree
51	RY*(10)C3 s(0.08%)p23.03(1.75%)d99.99(98.17%)	0.000000262	2.220238525 Hartree
52	RY*(1)H4 s(100.00%)	0.000704862	0.619644005 Hartree
53	RY*(1)H5 s(100.00%)	0.000704862	0.619644005 Hartree
54	RY*(1)H6 s(100.00%)	0.000704862	0.619644005 Hartree
55	RY*(1)H7 s(100.00%)	0.000704862	0.619644005 Hartree
56	RY*(1)H8 s(100.00%)	0.000704862	0.619644005 Hartree
57	RY*(1)H9 s(100.00%)	0.000704862	0.619644005 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	359, 360	1.967938114	-0.516947833 Hartree
2	BD(1)C1-C3	361, 362	1.967938114	-0.516947833 Hartree
3	BD(1)C1-H8	363, 364	1.989715244	-0.502524976 Hartree
4	BD(1)C1-H9	365, 366	1.989715244	-0.502524976 Hartree
5	BD(1)C2-C3	367, 368	1.967938114	-0.516947833 Hartree
6	BD(1)C2-H6	369, 370	1.989715244	-0.502524976 Hartree
7	BD(1)C2-H7	371, 372	1.989715244	-0.502524976 Hartree
8	BD(1)C3-H4	373, 374	1.989715244	-0.502524976 Hartree
9	BD(1)C3-H5	375, 376	1.989715244	-0.502524976 Hartree
10	CR(1)C1	377	1.999336187	-10.053008040 Hartree
11	CR(1)C2	378	1.999336187	-10.053008040 Hartree
12	CR(1)C3	379	1.999336187	-10.053008040 Hartree
13	RY*(1)C1	380	0.003537006	0.859710466 Hartree
14	RY*(2)C1	381	0.002459147	1.100167139 Hartree
15	RY*(3)C1	382	0.000377479	1.058714507 Hartree
16	RY*(4)C1	383	0.000232471	0.781316318 Hartree
17	RY*(5)C1	384	0.000144967	1.852962863 Hartree
18	RY*(6)C1	385	0.000040265	1.839226635 Hartree
19	RY*(7)C1	386	0.000000039	4.194868101 Hartree
20	RY*(8)C1	387	0.000000000	1.914598529 Hartree
21	RY*(9)C1	388	0.000007513	2.044104685 Hartree
22	RY*(10)C1	389	0.000000258	2.220359804 Hartree
23	RY*(1)C2	390	0.003537006	0.859710466 Hartree
24	RY*(2)C2	391	0.002459147	1.100167139 Hartree
25	RY*(3)C2	392	0.000377479	1.058714507 Hartree
26	RY*(4)C2	393	0.000232471	0.781316318 Hartree
27	RY*(5)C2	394	0.000144967	1.852962863 Hartree
28	RY*(6)C2	395	0.000040265	1.839226635 Hartree
29	RY*(7)C2	396	0.000000000	1.914598529 Hartree
30	RY*(8)C2	397	0.000000040	4.194598841 Hartree
31	RY*(9)C2	398	0.000007508	2.044495224 Hartree
32	RY*(10)C2	399	0.000000262	2.220238525 Hartree
33	RY*(1)C3	400	0.003537006	0.859710466 Hartree
34	RY*(2)C3	401	0.002459147	1.100167139 Hartree
35	RY*(3)C3	402	0.000377479	1.058714507 Hartree
36	RY*(4)C3	403	0.000232471	0.781316318 Hartree
37	RY*(5)C3	404	0.000144967	1.852962863 Hartree
38	RY*(6)C3	405	0.000040265	1.839226635 Hartree
39	RY*(7)C3	406	0.000000000	1.914598529 Hartree
40	RY*(8)C3	407	0.000000040	4.194598841 Hartree
41	RY*(9)C3	408	0.000007508	2.044495224 Hartree
42	RY*(10)C3	409	0.000000262	2.220238525 Hartree
43	RY*(1)H4	410	0.000704862	0.619644005 Hartree
44	RY*(1)H5	411	0.000704862	0.619644005 Hartree
45	RY*(1)H6	412	0.000704862	0.619644005 Hartree
46	RY*(1)H7	413	0.000704862	0.619644005 Hartree
47	RY*(1)H8	414	0.000704862	0.619644005 Hartree
48	RY*(1)H9	415	0.000704862	0.619644005 Hartree
49	BD*(1)C1-C2		0.022003969	0.356998677 Hartree
50	BD*(1)C1-C3		0.022003969	0.356998677 Hartree
51	BD*(1)C1-H8		0.011541187	0.488918376 Hartree
52	BD*(1)C1-H9		0.011541187	0.488918376 Hartree
53	BD*(1)C2-C3		0.022003969	0.356998677 Hartree
54	BD*(1)C2-H6		0.011541187	0.488918376 Hartree
55	BD*(1)C2-H7		0.011541187	0.488918376 Hartree
56	BD*(1)C3-H4		0.011541187	0.488918376 Hartree
57	BD*(1)C3-H5		0.011541187	0.488918376 Hartree

Quote